GENERAL INFO

Title: 000203164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1149.77724833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 0.8981 0.0610 1.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9219 -157.8919 -151.4130 16.2152 -3.8333 4.2518

JOB |

Energies

Energy Value Units
SCF Done: -1149.77717852 Eh
Zero-point correction 0.445868 Eh
Thermal correction to Energy 0.470792 Eh
Thermal correction to Enthalpy 0.471736 Eh
Thermal correction to Gibbs Free Energy 0.387065 Eh
Sum of electronic and zero-point Energies -1149.331311 Eh
Sum of electronic and thermal Energies -1149.306387 Eh
Sum of electronic and thermal Enthalpies -1149.305442 Eh
Sum of electronic and thermal Free Energies -1149.390113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0108 -0.8822 0.2819 1.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2863 -160.3535 -149.8243 15.8311 0.6459 -2.1009

Report data Creative Commons License
This HTML file Creative Commons License